General Information of the Compound
Compound ID
CP0560997
Compound Name
4-morpholin-4-yl-N-(2-phenylethyl)pyrimidin-2-amine
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Structure
Formula
C16H20N4O
Molecular Weight
284.363
Canonical SMILES
C(Cc1ccccc1)Nc1nccc(n1)N1CCOCC1
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InChI
InChI=1S/C16H20N4O/c1-2-4-14(5-3-1)6-8-17-16-18-9-7-15(19-16)20-10-12-21-13-11-20/h1-5,7,9H,6,8,10-13H2,(H,17,18,19)
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InChIKey
OETVKKOWRDFLAU-UHFFFAOYSA-N
Physicochemical Property
logP
1.9678
Rotatable Bonds
5
Heavy Atom Count
21
Polar Areas
50.28
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
21

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 112886384
ChEMBL ID
CHEMBL4778260
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01962, Protein O-GlcNAcase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 4700 nM
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